5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid

C20H32ClN3O8 — CID 126757815

IUPAC5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid
SMILESCNC(CCCCNC(=O)CCC(NC(=O)CCC(CC(=O)Cl)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C20H32ClN3O8/c1-12(25)14(22-2)5-3-4-10-23-17(27)9-7-15(20(31)32)24-18(28)8-6-13(19(29)30)11-16(21)26/h13-15,22H,3-11H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKeyMNATWROSVWYPHG-UHFFFAOYSA-N
MW477.94 g/mol
LogP0.44
Rot. Bonds18

About 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid

5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid (PubChem CID 126757815) has the molecular formula C20H32ClN3O8 and a molecular weight of 477.94 g/mol. Its IUPAC name is 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid
PubChem CID126757815
Molecular FormulaC20H32ClN3O8
Molecular Weight477.94 g/mol
Exact Mass477.19
IUPAC Name5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid
SMILESCNC(CCCCNC(=O)CCC(NC(=O)CCC(CC(=O)Cl)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C20H32ClN3O8/c1-12(25)14(22-2)5-3-4-10-23-17(27)9-7-15(20(31)32)24-18(28)8-6-13(19(29)30)11-16(21)26/h13-15,22H,3-11H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
InChIKeyMNATWROSVWYPHG-UHFFFAOYSA-N
XLogP0.44
TPSA178.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
CID 158553566
(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 163980660
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
carbanide;(3R)-3-[[4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutanoyl]amino]butanoic acid;nickel
CID 170732747

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid?
The IUPAC name of 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid (CID 126757815) is 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid is CNC(CCCCNC(=O)CCC(NC(=O)CCC(CC(=O)Cl)C(=O)O)C(=O)O)C(C)=O.
What is the InChIKey of 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid?
The InChIKey is MNATWROSVWYPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O8/c1-12(25)14(22-2)5-3-4-10-23-17(27)9-7-15(20(31)32)24-18(28)8-6-13(19(29)30)11-16(21)26/h13-15,22H,3-11H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)(H,31,32).
What are the key properties of 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid?
5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid has a molecular weight of 477.94 g/mol, XLogP of 0.44, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-4-[[5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-(2-chloro-2-oxoethyl)-5-oxopentanoic acid is sourced from PubChem (CID 126757815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).